N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase编号: 659667
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: C(=O)(C1c2c(CC1)cccc2)NC1CCN(Cc2sccc2)CC1
• Canonical SMILES: O=C(C1CCc2c1cccc2)NC1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H24N2OS/c23-20(19-8-7-15-4-1-2-6-18(15)19)21-16-9-11-22(12-10-16)14-17-5-3-13-24-17/h1-6,13,16,19H,7-12,14H2,(H,21,23)
• InChIKey: UFWCVBKWCVWBGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC传统名: N-[1-(thiophen-2-ylmethyl)piperidin-4-yl]-2,3-dihydro-1H-indene-1-carboxamide
• 别名: N-[1-(2-thienylmethyl)piperidin-4-yl]indane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.569513
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.406095
• LogD (pH = 7.4): 2.1566885
• Log P: 3.28457
• 摩尔折射率: 98.8516 cm^3
• 极化性: 38.260998 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.14
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4